(2R,6S)-4-[6-(3-chlorophenyl)-3-(piperidine-1-carbonyl)pyridin-2-yl]-2,6-dimethylmorpholine

• ChemBase编号: 700370
• 分子式: C23H28ClN3O2
• 平均质量: 413.94032
• 单一同位素质量: 413.18700483
• SMILES: c1(c(C(=O)N2CCCCC2)ccc(n1)c1cc(Cl)ccc1)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1nc(ccc1C(=O)N1CCCCC1)c1cccc(c1)Cl
• InChI: InChI=1S/C23H28ClN3O2/c1-16-14-27(15-17(2)29-16)22-20(23(28)26-11-4-3-5-12-26)9-10-21(25-22)18-7-6-8-19(24)13-18/h6-10,13,16-17H,3-5,11-12,14-15H2,1-2H3/t16-,17+
• InChIKey: MLUPWAGIISHNJK-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[6-(3-chlorophenyl)-3-(piperidine-1-carbonyl)pyridin-2-yl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[6-(3-chlorophenyl)-3-(piperidine-1-carbonyl)pyridin-2-yl]-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-[6-(3-chlorophenyl)-3-(1-piperidinylcarbonyl)-2-pyridinyl]-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8200645
• LogD (pH = 7.4): 4.8577013
• Log P: 4.8582034
• 摩尔折射率: 117.1381 cm^3
• 极化性: 45.705124 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.3
• LOG S: -6.23
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3